N-(7-oxo-6-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8,10,12-hexaen-2-yl)-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide

C27H23F3N4O2 — CID 58777462

About N-(7-oxo-6-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8,10,12-hexaen-2-yl)-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide

N-(7-oxo-6-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8,10,12-hexaen-2-yl)-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide (PubChem CID 58777462) has the molecular formula C27H23F3N4O2 and a molecular weight of 492.50 g/mol. Its IUPAC name is N-(7-oxo-6-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8,10,12-hexaen-2-yl)-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(7-oxo-6-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8,10,12-hexaen-2-yl)-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
• PubChem CID: 58777462
• Molecular Formula: C27H23F3N4O2
• Molecular Weight: 492.50 g/mol
• Exact Mass: 492.18
• IUPAC Name: N-(7-oxo-6-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8,10,12-hexaen-2-yl)-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
• SMILES: O=C(CN1CCN(c2ccc(C(F)(F)F)cc2)CC1)Nc1ccc2[nH]c(=O)c3cccc4c3c2c1C4
• InChI: InChI=1S/C27H23F3N4O2/c28-27(29,30)17-4-6-18(7-5-17)34-12-10-33(11-13-34)15-23(35)31-21-8-9-22-25-20(21)14-16-2-1-3-19(24(16)25)26(36)32-22/h1-9H,10-15H2,(H,31,35)(H,32,36)
• InChIKey: HMOLTLNEHSBENB-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 68.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.50
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(7-oxo-6-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8,10,12-hexaen-2-yl)-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide?

The IUPAC name of N-(7-oxo-6-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8,10,12-hexaen-2-yl)-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide (CID 58777462) is N-(7-oxo-6-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8,10,12-hexaen-2-yl)-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide.

What is the SMILES notation for N-(7-oxo-6-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8,10,12-hexaen-2-yl)-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide?

The canonical SMILES for N-(7-oxo-6-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8,10,12-hexaen-2-yl)-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide is O=C(CN1CCN(c2ccc(C(F)(F)F)cc2)CC1)Nc1ccc2[nH]c(=O)c3cccc4c3c2c1C4.

What is the InChIKey of N-(7-oxo-6-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8,10,12-hexaen-2-yl)-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide?

The InChIKey is HMOLTLNEHSBENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N4O2/c28-27(29,30)17-4-6-18(7-5-17)34-12-10-33(11-13-34)15-23(35)31-21-8-9-22-25-20(21)14-16-2-1-3-19(24(16)25)26(36)32-22/h1-9H,10-15H2,(H,31,35)(H,32,36).

What are the key properties of N-(7-oxo-6-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8,10,12-hexaen-2-yl)-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide?

N-(7-oxo-6-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8,10,12-hexaen-2-yl)-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide has a molecular weight of 492.50 g/mol, XLogP of 4.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(7-oxo-6-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8,10,12-hexaen-2-yl)-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 58777462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).